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[ CAS No. 2978-10-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2978-10-1
Chemical Structure| 2978-10-1
Chemical Structure| 2978-10-1
Structure of 2978-10-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2978-10-1 ]

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Product Details of [ 2978-10-1 ]

CAS No. :2978-10-1 MDL No. :MFCD28386087
Formula : C14H22N2O Boiling Point : -
Linear Structure Formula :- InChI Key :HTJDVAQGUYGUON-UHFFFAOYSA-N
M.W : 234.34 Pubchem ID :11128254
Synonyms :

Calculated chemistry of [ 2978-10-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.63
TPSA : 33.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.35
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 3.06

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.176 mg/ml ; 0.000752 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.075 mg/ml ; 0.00032 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0107 mg/ml ; 0.0000457 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 2978-10-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2978-10-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 2978-10-1 ]
  • Downstream synthetic route of [ 2978-10-1 ]

[ 2978-10-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1145-80-8 ]
  • [ 2978-10-1 ]
  • [ 21209-51-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 17, p. 2907 - 2915
  • 2
  • [ 2978-10-1 ]
  • [ 59524-07-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1, 2000, # 17, p. 2907 - 2915
  • 3
  • [ 3262-72-4 ]
  • [ 2978-10-1 ]
  • [ 59524-02-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 15, p. 4163 - 4166
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